CID 244084

4,7-dioxooctanoic acid

Structural Information

Molecular Formula
C8H12O4
SMILES
CC(=O)CCC(=O)CCC(=O)O
InChI
InChI=1S/C8H12O4/c1-6(9)2-3-7(10)4-5-8(11)12/h2-5H2,1H3,(H,11,12)
InChIKey
PTSAPRTVUVUNGB-UHFFFAOYSA-N
Compound name
4,7-dioxooctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

172.07356 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 136.2
[M+Na]+ 195.06278 142.4
[M-H]- 171.06628 135.0
[M+NH4]+ 190.10738 155.6
[M+K]+ 211.03672 142.2
[M+H-H2O]+ 155.07082 131.6
[M+HCOO]- 217.07176 156.5
[M+CH3COO]- 231.08741 178.4
[M+Na-2H]- 193.04823 138.1
[M]+ 172.07301 138.2
[M]- 172.07411 138.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe